Title: Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution Year: 2019
Authors (8):
S. J. Bennie, N. Lawan, S. J. Macrae, F. R. Manby, A. J. Mulholland, K. E. Ranaghan, D. Shchepanovska, J. Zurek
Publisher: Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.8b00940 article-journal
Themes: Biocatalysis (2019)
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Title: Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible Year: 2020
Authors (2):
K. Zinovjev, M. W. van der Kamp
Publisher: Bioinformatics
DOI: 10.1093/bioinformatics/btaa643 article-journal
Themes: Biocatalysis (2020)
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Title: Enzyme evolution and the temperature dependence of enzyme catalysis Year: 2020
Authors (4):
V. L. Arcus, M. W. van der Kamp, C. R. Pudney, A. J. Mulholland
Publisher: Current Opinion in Structural Biology
DOI: 10.1016/j.sbi.2020.06.001 journal-article
Themes: Biocatalysis (2020)
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Title: Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts Year: 2020
Authors (12):
I. Lezcano-González, E. Campbell, A. E. . J. .Hoffman, M. Bocus, I. V. Sazanovich, M. Towrie, M. Agote-Arán, E. K. Gibson, A. G. Greenaway, K. De Wispelaere, V. Van Speybroeck, A. M. Beale
Publisher: Nature Materials
DOI: 10.1038/s41563-020-0800-y article-journal
Themes: Featured (2020), Design (2020)
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Title: Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenation of Propane Year: 2020
Authors (11):
S. K. Matam, C. Moffat, P. Hellier, M. Bowker, I. P. Silverwood, C. R. A. .Catlow, S. D. Jackson, J. Craswell, P. P. Wells, S. F. Parker, E. K. Gibson
Publisher: Catalysis
DOI: 10.3390/catal10121370 article-journal
Themes: Design (2020)
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Title: Quantitative production of butenes from biomass-derived γ-valerolactone catalysed by hetero-atomic MFI zeolite Year: 2020
Authors (17):
L. Lin, A. M. Sheveleva, I. da Silva, C. M. A. .Parlett, Z. Tang, Y. Liu, M. Fan, X. Han, J. H. Carter, F. Tuna, E. J. L. .McInnes, Y. Cheng, L. L. Daemen, S. Rudić, A. J. Ramirez-Cuesta, C. C. Tang, S. Yang
Publisher: Nature Materials
DOI: 10.1038/s41563-019-0562-6 article-journal
Themes: BAG (2020)
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Title: Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins Year: 2021
Authors (8):
Z. Yang, R. M. Twidale, S. Gervasoni, R. Suardíaz, C. K. Colenso, E. J. M. .Lang, J. Spencer, A. J. Mulholland
Publisher: Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.1c01109 journal-article
Themes: Biocatalysis (2021)
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Title: Spherical hydroxyapatite nanoparticle scaffolds for reduced lead release from damaged perovskite solar cells Year: 2022
Authors (16):
M. Z. Mokhtar, A. Altujjar, B. Wang, Q. Chen, J. C. -R. Ke, R. Cai, N. Zibouche, B. F. Spencer, J. Jacobs, A. G. Thomas, D. Hall, S. J. Haigh, D. J. Lewis, R. Curry, M. S. Islam, B. R. Saunders
Publisher: Communications Materials
DOI: 10.1038/s43246-022-00299-3 journal-article
Themes: Circular Economy (2022)
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Title: Stabilizing efficient structures of superwetting electrocatalysts for enhanced urea oxidation reactions Year: 2022
Authors (11):
J. Zhang, X. Song, L. Kang, J. Zhu, L. Liu, Q. Zhang, D. J. L. .Brett, P. R. Shearing, L. Mai, I. P. Parkin, G. He
Publisher: Chem Catalysis
DOI: 10.1016/j.checat.2022.09.023 journal-article
Themes: BAG (2022)
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